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{
"id": "mp-1216314",
"created_at": "2022-09-04T14:48:08.482752Z",
"structure_string": "V1 Ni3\n1.0\n2.520488 0.000000 0.000000\n0.000000 2.520488 0.000000\n0.000000 0.000000 7.122372\nV Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.746980 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.253020 Ni\n",
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{
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"formula_full": "Li4 Mn2 V6 O16",
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"updated_at": "2021-11-28T01:38:28.390000Z",
"spacegroup": 15
},
{
"id": "mp-1112921",
"created_at": "2022-09-04T14:48:08.498116Z",
"structure_string": "Cs2 Tb1 Au1 Cl6\n1.0\n0.000000 5.446469 5.446469\n5.446469 0.000000 5.446469\n5.446469 5.446469 0.000000\nCs Tb Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Au\n0.755927 0.244073 0.244073 Cl\n0.244073 0.244073 0.755927 Cl\n0.244073 0.755927 0.755927 Cl\n0.244073 0.755927 0.244073 Cl\n0.755927 0.244073 0.755927 Cl\n0.755927 0.755927 0.244073 Cl\n",
"nsites": 10,
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"density_atomic": 0.030947451864475835,
"volume": 323.1283804492759,
"volume_molar": 19.459245906163712,
"formula_full": "Cs2 Tb1 Au1 Cl6",
"formula_reduced": "Cs2TbAuCl6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:38:31.668000Z",
"spacegroup": 225
},
{
"id": "mp-1519085",
"created_at": "2022-09-04T14:48:08.507918Z",
"structure_string": "Ba1 Sr1 Nd1 Cr1 O6\n1.0\n-0.000000 -4.204275 -4.204275\n4.204275 0.000000 -4.204275\n4.204275 -4.204275 -0.000000\nBa Sr Nd Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cr\n0.774235 0.225765 0.225765 O\n0.225765 0.774235 0.774235 O\n0.774235 0.225765 0.774235 O\n0.225765 0.774235 0.225765 O\n0.774235 0.774235 0.225765 O\n0.225765 0.225765 0.774235 O\n",
"nsites": 10,
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"elements": [
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"Nd",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Nd-O-Sr",
"density": 5.778149007256427,
"density_atomic": 0.06728165386035176,
"volume": 148.6289267020066,
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"formula_full": "Ba1 Sr1 Nd1 Cr1 O6",
"formula_reduced": "BaSrNdCrO6",
"formula_anonymous": "ABCDE6",
"energy": -75.39354035999999,
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"spacegroup": 216
},
{
"id": "mp-1096351",
"created_at": "2022-09-04T14:48:08.512852Z",
"structure_string": "Nb1 V1 Re2\n1.0\n-4.389264 5.340038 7.241261\n4.389264 -5.340038 7.241261\n4.389264 5.340038 -7.241261\nNb V Re\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 V\n0.000000 0.242485 0.242485 Re\n0.000000 0.757515 0.757515 Re\n",
"nsites": 4,
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"elements": [
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"V",
"Re"
],
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"density": 1.2627253897119635,
"density_atomic": 0.005891823770292074,
"volume": 678.9069320384151,
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"formula_full": "Nb1 V1 Re2",
"formula_reduced": "NbVRe2",
"formula_anonymous": "ABC2",
"energy": -26.24658296,
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"updated_at": "2021-11-28T01:38:26.368000Z",
"spacegroup": 71
},
{
"id": "mp-761120",
"created_at": "2022-09-04T14:48:08.471284Z",
"structure_string": "Li4 Mn8 O4 F20\n1.0\n3.281030 3.289792 0.000000\n-3.281030 3.289792 0.000000\n0.000000 0.790083 18.913183\nLi Mn O F\n4 8 4 20\ndirect\n0.993519 0.008061 0.997288 Li\n0.008061 0.993519 0.497288 Li\n0.497854 0.487789 0.247467 Li\n0.487789 0.497854 0.747467 Li\n0.016758 0.975049 0.164858 Mn\n0.986665 0.980022 0.335846 Mn\n0.975049 0.016758 0.664858 Mn\n0.980022 0.986665 0.835846 Mn\n0.483757 0.520099 0.086116 Mn\n0.522515 0.513398 0.415564 Mn\n0.513398 0.522515 0.915564 Mn\n0.520099 0.483757 0.586116 Mn\n0.802703 0.796567 0.412219 O\n0.796567 0.802703 0.912219 O\n0.690419 0.297483 0.661895 O\n0.297483 0.690419 0.161895 O\n0.795576 0.800179 0.082214 F\n0.800179 0.795576 0.582214 F\n0.811309 0.784973 0.247174 F\n0.784973 0.811309 0.747174 F\n0.686206 0.324755 0.008258 F\n0.710980 0.302083 0.496846 F\n0.718571 0.272524 0.165778 F\n0.700299 0.305646 0.835973 F\n0.707253 0.292905 0.332639 F\n0.292905 0.707253 0.832639 F\n0.305646 0.700299 0.335973 F\n0.272524 0.718571 0.665778 F\n0.302083 0.710980 0.996846 F\n0.324755 0.686206 0.508258 F\n0.192114 0.176845 0.257188 F\n0.176845 0.192114 0.757188 F\n0.225893 0.216304 0.416793 F\n0.216304 0.225893 0.916793 F\n0.199810 0.203122 0.585883 F\n0.203122 0.199810 0.085883 F\n",
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"volume": 408.2942482218037,
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"formula_full": "Li4 Mn8 O4 F20",
"formula_reduced": "LiMn2OF5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 9
},
{
"id": "mp-11427",
"created_at": "2022-09-04T14:48:08.735258Z",
"structure_string": "Gd2 Pd2\n1.0\n1.889895 -5.367713 0.000000\n1.889895 5.367713 0.000000\n0.000000 0.000000 4.587780\nGd Pd\n2 2\ndirect\n0.862822 0.137178 0.250000 Gd\n0.137178 0.862822 0.750000 Gd\n0.586496 0.413504 0.250000 Pd\n0.413504 0.586496 0.750000 Pd\n",
"nsites": 4,
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"volume": 93.08067895605632,
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"formula_full": "Gd2 Pd2",
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"spacegroup": 63
},
{
"id": "mp-30147",
"created_at": "2022-09-04T14:48:08.741515Z",
"structure_string": "Zr2 Ti2 As2\n1.0\n-1.895197 1.895197 7.475830\n1.895197 -1.895197 7.475830\n1.895197 1.895197 -7.475830\nZr Ti As\n2 2 2\ndirect\n0.679579 0.679579 0.000000 Zr\n0.320421 0.320421 0.000000 Zr\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.128780 0.128780 0.000000 As\n0.871220 0.871220 0.000000 As\n",
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"formula_full": "Zr2 Ti2 As2",
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{
"id": "mp-1227093",
"created_at": "2022-09-04T14:48:08.796228Z",
"structure_string": "Ce1 Co16 P48\n1.0\n3.860800 5.457193 0.000000\n-3.860800 5.457193 0.000000\n0.000000 0.002823 21.702412\nCe Co P\n1 16 48\ndirect\n0.000000 0.000000 0.000000 Ce\n0.248741 0.751077 0.875466 Co\n0.749941 0.249880 0.625010 Co\n0.250059 0.750120 0.374990 Co\n0.751259 0.248923 0.124534 Co\n0.000000 0.500000 0.000000 Co\n0.500477 0.000036 0.749957 Co\n0.000000 0.500000 0.500000 Co\n0.499523 0.999964 0.250043 Co\n0.500000 0.000000 0.000000 Co\n0.000036 0.500477 0.749957 Co\n0.500000 0.000000 0.500000 Co\n0.999964 0.499523 0.250043 Co\n0.751077 0.248741 0.875466 Co\n0.249880 0.749941 0.625010 Co\n0.750120 0.250059 0.374990 Co\n0.248923 0.751259 0.124534 Co\n0.526284 0.819721 0.836479 P\n0.028066 0.320402 0.587212 P\n0.528436 0.820177 0.337261 P\n0.029665 0.328099 0.089533 P\n0.970335 0.671901 0.910467 P\n0.471564 0.179823 0.662739 P\n0.971934 0.679598 0.412788 P\n0.473716 0.180279 0.163521 P\n0.819721 0.526284 0.836479 P\n0.320402 0.028066 0.587212 P\n0.820177 0.528436 0.337261 P\n0.328099 0.029665 0.089533 P\n0.671901 0.970335 0.910467 P\n0.179823 0.471564 0.662739 P\n0.679598 0.971934 0.412788 P\n0.180279 0.473716 0.163521 P\n0.429696 0.721350 0.962335 P\n0.922078 0.224445 0.713470 P\n0.421919 0.724321 0.463442 P\n0.922935 0.223080 0.213508 P\n0.077065 0.776920 0.786492 P\n0.578081 0.275679 0.536558 P\n0.077922 0.775555 0.286530 P\n0.570304 0.278650 0.037665 P\n0.776920 0.077065 0.786492 P\n0.275679 0.578081 0.536558 P\n0.775555 0.077922 0.286530 P\n0.278650 0.570304 0.037665 P\n0.721350 0.429696 0.962335 P\n0.224445 0.922078 0.713470 P\n0.724321 0.421919 0.463442 P\n0.223080 0.922935 0.213508 P\n0.253817 0.253817 0.799440 P\n0.752618 0.752618 0.550656 P\n0.252283 0.252283 0.300811 P\n0.747712 0.747712 0.052276 P\n0.252288 0.252288 0.947724 P\n0.747717 0.747717 0.699189 P\n0.247382 0.247382 0.449344 P\n0.746183 0.746183 0.200560 P\n0.399805 0.399805 0.873323 P\n0.898720 0.898720 0.623781 P\n0.398635 0.398635 0.373735 P\n0.896154 0.896154 0.127071 P\n0.103846 0.103846 0.872929 P\n0.601365 0.601365 0.626265 P\n0.101280 0.101280 0.376219 P\n0.600195 0.600195 0.126677 P\n",
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{
"id": "mp-757865",
"created_at": "2022-09-04T14:48:08.801911Z",
"structure_string": "Li8 Co4 Si16 O40\n1.0\n7.731120 0.000000 0.000000\n0.000000 11.064589 0.000000\n0.000000 3.975254 10.452202\nLi Co Si O\n8 4 16 40\ndirect\n0.750000 0.908543 0.395360 Li\n0.750000 0.975584 0.108100 Li\n0.750000 0.640456 0.867020 Li\n0.750000 0.621477 0.446503 Li\n0.250000 0.378523 0.553497 Li\n0.250000 0.359544 0.132980 Li\n0.250000 0.024416 0.891900 Li\n0.250000 0.091457 0.604640 Li\n0.976795 0.789775 0.277137 Co\n0.523205 0.789775 0.277137 Co\n0.476795 0.210225 0.722863 Co\n0.023205 0.210225 0.722863 Co\n0.951956 0.909442 0.742936 Si\n0.548044 0.909442 0.742936 Si\n0.045747 0.739180 0.586610 Si\n0.454253 0.739180 0.586610 Si\n0.449430 0.758190 0.012344 Si\n0.050570 0.758190 0.012344 Si\n0.445518 0.470845 0.775183 Si\n0.054482 0.470845 0.775183 Si\n0.945518 0.529155 0.224817 Si\n0.554482 0.529155 0.224817 Si\n0.949430 0.241810 0.987656 Si\n0.550570 0.241810 0.987656 Si\n0.954253 0.260820 0.413390 Si\n0.545747 0.260820 0.413390 Si\n0.451956 0.090558 0.257064 Si\n0.048044 0.090558 0.257064 Si\n0.750000 0.951742 0.706239 O\n0.945241 0.777635 0.876514 O\n0.554759 0.777635 0.876514 O\n0.250000 0.810426 0.969803 O\n0.465830 0.867046 0.628430 O\n0.034170 0.867046 0.628430 O\n0.932327 0.976410 0.243388 O\n0.567673 0.976410 0.243388 O\n0.250000 0.711047 0.564228 O\n0.930031 0.758925 0.462154 O\n0.569969 0.758925 0.462154 O\n0.960563 0.835966 0.091908 O\n0.539437 0.835966 0.091908 O\n0.530859 0.617307 0.712069 O\n0.969141 0.617307 0.712069 O\n0.250000 0.485555 0.826949 O\n0.941057 0.399477 0.907217 O\n0.558943 0.399477 0.907217 O\n0.949291 0.603122 0.325209 O\n0.550709 0.603122 0.325209 O\n0.449291 0.396878 0.674791 O\n0.050709 0.396878 0.674791 O\n0.441057 0.600523 0.092783 O\n0.058943 0.600523 0.092783 O\n0.750000 0.514445 0.173051 O\n0.469141 0.382693 0.287931 O\n0.030859 0.382693 0.287931 O\n0.039437 0.164034 0.908092 O\n0.460563 0.164034 0.908092 O\n0.430031 0.241075 0.537846 O\n0.069969 0.241075 0.537846 O\n0.750000 0.288953 0.435772 O\n0.432327 0.023590 0.756612 O\n0.067673 0.023590 0.756612 O\n0.965830 0.132954 0.371570 O\n0.534170 0.132954 0.371570 O\n0.750000 0.189574 0.030197 O\n0.445241 0.222365 0.123486 O\n0.054759 0.222365 0.123486 O\n0.250000 0.048258 0.293761 O\n",
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],
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"density_atomic": 0.07605423767951026,
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"formula_full": "Li8 Co4 Si16 O40",
"formula_reduced": "Li2Co(Si2O5)2",
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"formation_energy": null,
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"energy_uncorrected": -484.34062038,
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"total_magnetization": 4.0,
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"updated_at": "2021-11-28T01:38:21.737000Z",
"spacegroup": 11
},
{
"id": "mp-10255",
"created_at": "2022-09-04T14:48:08.811857Z",
"structure_string": "Nb3 B4\n1.0\n-1.578648 1.662098 7.084271\n1.578648 -1.662098 7.084271\n1.578648 1.662098 -7.084271\nNb B\n3 4\ndirect\n0.000000 0.500000 0.500000 Nb\n0.185140 0.185140 0.000000 Nb\n0.814860 0.814860 0.000000 Nb\n0.367714 0.367714 0.000000 B\n0.632286 0.632286 0.000000 B\n0.435684 0.935684 0.500000 B\n0.564316 0.064316 0.500000 B\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "B-Nb",
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"volume": 74.35275895233826,
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"formula_full": "Nb3 B4",
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"updated_at": "2021-11-28T01:38:31.941000Z",
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},
{
"id": "mp-999337",
"created_at": "2022-09-04T14:48:08.820045Z",
"structure_string": "Ni1 H1 O2\n1.0\n-1.488828 -2.579943 -0.001047\n-1.488526 2.579768 0.001400\n0.000514 -0.002253 -4.579249\nNi H O\n1 1 2\ndirect\n0.999957 0.000000 0.007101 Ni\n0.333531 0.666633 0.443563 H\n0.666610 0.333416 0.790532 O\n0.333302 0.666652 0.228834 O\n",
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"updated_at": "2021-11-28T01:38:26.133000Z",
"spacegroup": 156
}
]
}